SEQ2FUN

BioLiP

PDB CCD ID: YTX
Number of entries in BioLiP: 2
Chemical formula: C9 H10 O4
InChI: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(ccc1O)CC(=O)O
CACTVS 3.385COc1cc(CC(O)=O)ccc1O
Name:2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid
ChEMBL: CHEMBL1562
ZINC: ZINC000000388262
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).